1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-fluorophenyl)methyl]piperazine

C19H25FN2 — CID 787049

IUPAC1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-fluorophenyl)methyl]piperazine
SMILESFc1cccc(CN2CCN(C[C@@H]3C[C@H]4C=C[C@@H]3C4)CC2)c1
InChIInChI=1S/C19H25FN2/c20-19-3-1-2-16(12-19)13-21-6-8-22(9-7-21)14-18-11-15-4-5-17(18)10-15/h1-5,12,15,17-18H,6-11,13-14H2/t15-,17+,18-/m0/s1
InChIKeyAZSDHGDESITJQU-JQHSSLGASA-N
MW300.42 g/mol
LogP3.16
Rot. Bonds4

About 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-fluorophenyl)methyl]piperazine

1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-fluorophenyl)methyl]piperazine (PubChem CID 787049) has the molecular formula C19H25FN2 and a molecular weight of 300.42 g/mol. Its IUPAC name is 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-fluorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-fluorophenyl)methyl]piperazine
PubChem CID787049
Molecular FormulaC19H25FN2
Molecular Weight300.42 g/mol
Exact Mass300.20
IUPAC Name1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-fluorophenyl)methyl]piperazine
SMILESFc1cccc(CN2CCN(C[C@@H]3C[C@H]4C=C[C@@H]3C4)CC2)c1
InChIInChI=1S/C19H25FN2/c20-19-3-1-2-16(12-19)13-21-6-8-22(9-7-21)14-18-11-15-4-5-17(18)10-15/h1-5,12,15,17-18H,6-11,13-14H2/t15-,17+,18-/m0/s1
InChIKeyAZSDHGDESITJQU-JQHSSLGASA-N
XLogP3.16
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 7108948
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 3145139
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 92752948
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 2880198
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine
CID 11863963
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(pyridin-2-ylmethyl)piperazine
CID 18389761
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 11893055
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 18555364
1-[[(4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 170361843
1-[(3-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 3133648
1-[(3-fluorophenyl)methyl]piperazine;dihydrochloride
CID 53422102

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-fluorophenyl)methyl]piperazine?
The IUPAC name of 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-fluorophenyl)methyl]piperazine (CID 787049) is 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-fluorophenyl)methyl]piperazine.
What is the SMILES notation for 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-fluorophenyl)methyl]piperazine?
The canonical SMILES for 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-fluorophenyl)methyl]piperazine is Fc1cccc(CN2CCN(C[C@@H]3C[C@H]4C=C[C@@H]3C4)CC2)c1.
What is the InChIKey of 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-fluorophenyl)methyl]piperazine?
The InChIKey is AZSDHGDESITJQU-JQHSSLGASA-N. The full InChI is InChI=1S/C19H25FN2/c20-19-3-1-2-16(12-19)13-21-6-8-22(9-7-21)14-18-11-15-4-5-17(18)10-15/h1-5,12,15,17-18H,6-11,13-14H2/t15-,17+,18-/m0/s1.
What are the key properties of 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-fluorophenyl)methyl]piperazine?
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-fluorophenyl)methyl]piperazine has a molecular weight of 300.42 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-fluorophenyl)methyl]piperazine is sourced from PubChem (CID 787049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).